Recognition, detection and host-guest chemistry of hydrogen peroxide in a fluorescent metal-organic framework with chiral helical channels

Abstract

Combining supramolecular chemistry and bioscience, metal-organic frameworks (MOFs) built with biomolecules as ligands possess highly ordered structures and unique pores with accessible metal binding sites and rich interactions to drive molecular recognition processes. In this work, a novel purine-based MOF with chiral helical channels has been successfully constructed, named HSTC-1, which identifies H2O2 with a fluorescence quenching effect. Notably, the successful encapsulation of H2O2 could be observed by single-crystal X-ray diffraction. Metadynamics and density functional theory calculations reveal that the adsorption of H2O2 molecules through the chiral channels induces chiral distribution of subsequent guests to form a host-guest recognition system of H2O2@HSTC-1, which slows down the oxidation of the host framework. This work provides unique insights for the construction of intelligent protection matrix materials and is of great significance in the fields of pharmacochemistry and biomedicine.